# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 12 18:03:17 2020
#   Inital geometry file: a 173 line input string
#   Ligand name: 3-{1-[3-(biphenyl-4-ylamino)-3-oxopropyl]-1H-1,2,3-triazol-4-yl}-6-hydroxy-1-methyl-2-phenyl-1H-indole-5-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1c2cc(O)c(cc2c(c3cn(CCC(=O)Nc4ccc(cc4)c5ccccc5)nn3)c1c6ccccc6)C(O)=O
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 JZG  JZG  '3-{1-[3-(biphenyl-4-ylamino)-3-oxopropyl]-1H-1,2,3-triazol-4-yl}-6-hydroxy-1-methyl-2-phenyl-1H-indole-5-carboxylic acid'  ligand  68  42  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_JZG
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 JZG  C1    C  CR5    0   0.397    6.0414   0.7679  -0.4609
 JZG  N1    N  NR5    0  -0.540    6.3843  -0.5681  -0.4808
 JZG  O1    O  OH1    0  -0.611    6.9480   4.2217  -0.7755
 JZG  C2    C  C1     0  -0.478    6.8295   1.9083  -0.6780
 JZG  N2    N  N      0  -0.396    2.2530  -2.0147  -0.2632
 JZG  C3    C  C      0   0.303    6.2290   3.1578  -0.5978
 JZG  N3    N  N      0  -0.139    1.0228  -2.0615   0.0779
 JZG  C4    C  C      0  -0.248    4.8291   3.2431  -0.3225
 JZG  N4    N  NR5    0  -0.138    0.7422  -0.9696   0.7750
 JZG  O4    O  O      0  -0.492   -3.1588   0.1510   1.7414
 JZG  C5    C  C1     0  -0.404    4.0773   2.1080  -0.1220
 JZG  N5    N  NH1    0  -0.697   -3.9874  -0.6353  -0.2261
 JZG  C6    C  CR5    0   0.187    4.6687   0.8480  -0.1718
 JZG  C7    C  C      0   0.341    4.1356   4.5707  -0.2526
 JZG  C8    C  CR5    0  -0.031    4.1823  -0.4971  -0.0116
 JZG  C9    C  CR5    0   0.241    5.2442  -1.3372  -0.1976
 JZG  C10   C  CH3    0  -0.533    7.7308  -1.0683  -0.6099
 JZG  C11   C  CR6    0   0.091    5.3113  -2.8002  -0.1422
 JZG  C12   C  CR16   0  -0.335    5.7939  -3.5434  -1.2168
 JZG  C13   C  CR16   0  -0.251    5.8509  -4.9229  -1.1489
 JZG  C14   C  CR16   0  -0.263    5.4203  -5.5801  -0.0081
 JZG  C15   C  CR16   0  -0.208    4.9299  -4.8505   1.0633
 JZG  C16   C  CR16   0  -0.245    4.8768  -3.4704   0.9979
 JZG  C17   C  CR5    0   0.101    2.8031  -0.8751   0.2217
 JZG  C18   C  CR15   0  -0.147    1.8272  -0.1909   0.9044
 JZG  C20   C  CH2    0  -0.585   -1.6034  -0.6946   0.1420
 JZG  C21   C  C      0   0.522   -2.9906  -0.3572   0.6611
 JZG  C22   C  CR6    0   0.317   -5.3588  -0.3663  -0.1285
 JZG  C23   C  CR16   0  -0.295   -6.1638  -0.7540  -1.1985
 JZG  C24   C  CR16   0  -0.367   -7.5223  -0.5132  -1.1876
 JZG  C25   C  CR6    0   0.107   -8.1306   0.1244  -0.1097
 JZG  C26   C  CR16   0  -0.227   -7.3147   0.5019   0.9517
 JZG  C27   C  CR16   0  -0.289   -5.9506   0.2674   0.9585
 JZG  C28   C  CR6    0   0.132   -9.5795   0.3945  -0.1013
 JZG  C29   C  CR16   0  -0.350  -10.3233   0.2755   1.0702
 JZG  C30   C  CR16   0  -0.205  -11.6836   0.5324   1.0763
 JZG  C31   C  CR16   0  -0.305  -12.3281   0.9111  -0.0901
 JZG  C32   C  CR16   0  -0.199  -11.6002   1.0327  -1.2627
 JZG  C33   C  CR16   0  -0.356  -10.2395   0.7787  -1.2669
 JZG  HO1   H  HOH1   0   0.475    5.8493   5.2168  -0.5220
 JZG  H2    H  H      0   0.243    7.8878   1.8353  -0.9177
 JZG  H5    H  H      0   0.237    3.0192   2.2242   0.0674
 JZG  HN5   H  HNH1   0   0.428   -3.7065  -1.0758  -1.0840
 JZG  H10   H  HCH3   0   0.230    8.4211  -0.4751  -0.0073
 JZG  H10A  H  HCH3   0   0.228    7.7715  -2.0991  -0.2615
 JZG  H10B  H  HCH3   0   0.265    8.0865  -1.0575  -1.6449
 JZG  H12   H  HCR6   0   0.261    6.1123  -3.0445  -2.1231
 JZG  H13   H  HCR6   0   0.250    6.2236  -5.4863  -1.9926
 JZG  H14   H  HCR6   0   0.217    5.4624  -6.6588   0.0457
 JZG  H15   H  HCR6   0   0.268    4.5892  -5.3558   1.9553
 JZG  H16   H  HCR6   0   0.264    4.4977  -2.9060   1.8386
 JZG  H18   H  HCR5   0   0.286    1.8234   0.7338   1.4549
 JZG  H19   H  HCH2   0   0.309   -0.8452  -1.5373   1.9846
 JZG  H19A  H  HCH2   0   0.269   -0.5926   0.1941   1.8234
 JZG  H20   H  HCH2   0   0.263   -1.3087   0.0779  -0.5765
 JZG  H20A  H  HCH2   0   0.323   -1.5983  -1.6423  -0.4023
 JZG  H23   H  HCR6   0   0.274   -5.7246  -1.2557  -2.0545
 JZG  H24   H  HCR6   0   0.230   -8.1200  -0.8454  -2.0257
 JZG  H26   H  HCR6   0   0.255   -7.7469   1.0193   1.7980
 JZG  H27   H  HCR6   0   0.265   -5.3605   0.5922   1.7996
 JZG  H29   H  HCR6   0   0.282   -9.8375  -0.0430   1.9834
 JZG  H30   H  HCR6   0   0.257  -12.2448   0.4275   1.9950
 JZG  H31   H  HCR6   0   0.252  -13.3910   1.1094  -0.0853
 JZG  H32   H  HCR6   0   0.256  -12.0915   1.3366  -2.1772
 JZG  H33   H  HCR6   0   0.247   -9.6762   0.9021  -2.1833
 JZG  O2    O  O      0  -0.426    4.9149   5.6217  -0.4524
 JZG  O3    O  OC    -1  -0.809    2.9647   4.6649  -0.0343
 JZG  C19   C  CH2    0  -0.303   -0.5976  -0.7464   1.2764

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 JZG  C1   N1    aromatic  1.379  0.020  1.379
 JZG  C1   C2    aromatic  1.403  0.020  1.403
 JZG  C1   C6    aromatic  1.405  0.020  1.405
 JZG  N1   C9    aromatic  1.404  0.020  1.404
 JZG  N1   C10   single    1.442  0.020  1.442
 JZG  O1   C3    single    1.296  0.020  1.296
 JZG  O1   HO1   single    0.850  0.020  0.980
 JZG  C2   C3    aromatic  1.389  0.020  1.389
 JZG  C2   H2    single    0.930  0.020  1.080
 JZG  N2   N3    aromatic  1.278  0.020  1.278
 JZG  N2   C17   aromatic  1.355  0.020  1.355
 JZG  O2   C7    deloc     1.324  0.020  1.324
 JZG  C3   C4    aromatic  1.429  0.020  1.429
 JZG  N3   N4    aromatic  1.325  0.020  1.325
 JZG  O3   C7    deloc     1.195  0.020  1.195
 JZG  C4   C5    aromatic  1.376  0.020  1.376
 JZG  C4   C7    single    1.499  0.020  1.499
 JZG  N4   C18   aromatic  1.342  0.020  1.342
 JZG  N4   C19   single    1.448  0.020  1.448
 JZG  O4   C21   double    1.206  0.020  1.206
 JZG  C5   C6    aromatic  1.393  0.020  1.393
 JZG  C5   H5    single    0.930  0.020  1.080
 JZG  N5   C21   single    1.363  0.020  1.363
 JZG  N5   C22   single    1.401  0.020  1.401
 JZG  N5   HN5   single    0.860  0.020  1.020
 JZG  C6   C8    aromatic  1.439  0.020  1.439
 JZG  C8   C9    aromatic  1.367  0.020  1.367
 JZG  C8   C17   single    1.449  0.020  1.449
 JZG  C9   C11   single    1.466  0.020  1.466
 JZG  C10  H10   single    0.970  0.020  1.090
 JZG  C10  H10A  single    0.970  0.020  1.090
 JZG  C10  H10B  single    0.970  0.020  1.090
 JZG  C11  C12   aromatic  1.393  0.020  1.393
 JZG  C11  C16   aromatic  1.392  0.020  1.392
 JZG  C12  C13   aromatic  1.382  0.020  1.382
 JZG  C12  H12   single    0.930  0.020  1.080
 JZG  C13  C14   aromatic  1.385  0.020  1.385
 JZG  C13  H13   single    0.930  0.020  1.080
 JZG  C14  C15   aromatic  1.386  0.020  1.386
 JZG  C14  H14   single    0.930  0.020  1.080
 JZG  C15  C16   aromatic  1.383  0.020  1.383
 JZG  C15  H15   single    0.930  0.020  1.080
 JZG  C16  H16   single    0.930  0.020  1.080
 JZG  C17  C18   aromatic  1.374  0.020  1.374
 JZG  C18  H18   single    0.930  0.020  1.080
 JZG  C19  C20   single    1.517  0.020  1.517
 JZG  C19  H19   single    0.970  0.020  1.090
 JZG  C19  H19A  single    0.970  0.020  1.090
 JZG  C20  C21   single    1.519  0.020  1.519
 JZG  C20  H20   single    0.970  0.020  1.090
 JZG  C20  H20A  single    0.970  0.020  1.090
 JZG  C22  C23   aromatic  1.394  0.020  1.394
 JZG  C22  C27   aromatic  1.390  0.020  1.390
 JZG  C23  C24   aromatic  1.380  0.020  1.380
 JZG  C23  H23   single    0.930  0.020  1.080
 JZG  C24  C25   aromatic  1.392  0.020  1.392
 JZG  C24  H24   single    0.930  0.020  1.080
 JZG  C25  C26   aromatic  1.391  0.020  1.391
 JZG  C25  C28   single    1.474  0.020  1.474
 JZG  C26  C27   aromatic  1.384  0.020  1.384
 JZG  C26  H26   single    0.930  0.020  1.080
 JZG  C27  H27   single    0.930  0.020  1.080
 JZG  C28  C29   aromatic  1.393  0.020  1.393
 JZG  C28  C33   aromatic  1.393  0.020  1.393
 JZG  C29  C30   aromatic  1.384  0.020  1.384
 JZG  C29  H29   single    0.930  0.020  1.080
 JZG  C30  C31   aromatic  1.385  0.020  1.385
 JZG  C30  H30   single    0.930  0.020  1.080
 JZG  C31  C32   aromatic  1.385  0.020  1.385
 JZG  C31  H31   single    0.930  0.020  1.080
 JZG  C32  C33   aromatic  1.384  0.020  1.384
 JZG  C32  H32   single    0.930  0.020  1.080
 JZG  C33  H33   single    0.930  0.020  1.080

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 JZG  C6    C1   C2    122.29  3.000
 JZG  C6    C1   N1    107.52  3.000
 JZG  C2    C1   N1    130.19  3.000
 JZG  C10   N1   C9    125.89  3.000
 JZG  C10   N1   C1    124.70  3.000
 JZG  C9    N1   C1    109.01  3.000
 JZG  HO1   O1   C3     96.59  3.000
 JZG  H2    C2   C3    119.60  3.000
 JZG  H2    C2   C1    121.74  3.000
 JZG  C3    C2   C1    118.66  3.000
 JZG  C17   N2   N3    109.04  3.000
 JZG  C4    C3   C2    119.23  3.000
 JZG  C4    C3   O1    121.38  3.000
 JZG  C2    C3   O1    119.39  3.000
 JZG  N4    N3   N2    108.31  3.000
 JZG  C7    C4   C5    118.09  3.000
 JZG  C7    C4   C3    120.99  3.000
 JZG  C5    C4   C3    120.92  3.000
 JZG  C19   N4   C18   128.71  3.000
 JZG  C19   N4   N3    120.33  3.000
 JZG  C18   N4   N3    110.96  3.000
 JZG  H5    C5   C6    121.26  3.000
 JZG  H5    C5   C4    118.13  3.000
 JZG  C6    C5   C4    120.60  3.000
 JZG  HN5   N5   C22   114.68  3.000
 JZG  HN5   N5   C21   116.15  3.000
 JZG  C22   N5   C21   129.15  3.000
 JZG  C8    C6   C5    134.27  3.000
 JZG  C8    C6   C1    107.44  3.000
 JZG  C5    C6   C1    118.28  3.000
 JZG  C4    C7   O3    122.11  3.000
 JZG  C4    C7   O2    115.07  3.000
 JZG  O3    C7   O2    122.82  3.000
 JZG  C17   C8   C9    126.95  3.000
 JZG  C17   C8   C6    125.69  3.000
 JZG  C9    C8   C6    107.26  3.000
 JZG  C11   C9   C8    130.09  3.000
 JZG  C11   C9   N1    121.15  3.000
 JZG  C8    C9   N1    108.76  3.000
 JZG  H10B  C10  H10A  107.45  3.000
 JZG  H10B  C10  H10   108.13  3.000
 JZG  H10A  C10  H10   108.31  3.000
 JZG  H10B  C10  N1    112.62  3.000
 JZG  H10A  C10  N1    109.54  3.000
 JZG  H10   C10  N1    110.64  3.000
 JZG  C16   C11  C12   118.89  3.000
 JZG  C16   C11  C9    119.82  3.000
 JZG  C12   C11  C9    121.29  3.000
 JZG  H12   C12  C13   119.28  3.000
 JZG  H12   C12  C11   120.13  3.000
 JZG  C13   C12  C11   120.59  3.000
 JZG  H13   C13  C14   120.19  3.000
 JZG  H13   C13  C12   119.74  3.000
 JZG  C14   C13  C12   120.07  3.000
 JZG  H14   C14  C15   120.04  3.000
 JZG  H14   C14  C13   120.16  3.000
 JZG  C15   C14  C13   119.80  3.000
 JZG  H15   C15  C16   119.59  3.000
 JZG  H15   C15  C14   120.25  3.000
 JZG  C16   C15  C14   120.16  3.000
 JZG  H16   C16  C15   119.85  3.000
 JZG  H16   C16  C11   119.66  3.000
 JZG  C15   C16  C11   120.48  3.000
 JZG  C18   C17  C8    128.79  3.000
 JZG  C18   C17  N2    107.95  3.000
 JZG  C8    C17  N2    123.24  3.000
 JZG  H18   C18  C17   133.21  3.000
 JZG  H18   C18  N4    123.04  3.000
 JZG  C17   C18  N4    103.74  3.000
 JZG  H20A  C20  H20   106.47  3.000
 JZG  H20A  C20  C21   111.53  3.000
 JZG  H20   C20  C21   108.25  3.000
 JZG  H20A  C20  C19   109.86  3.000
 JZG  H20   C20  C19   109.65  3.000
 JZG  C21   C20  C19   110.95  3.000
 JZG  C20   C21  N5    113.58  3.000
 JZG  C20   C21  O4    121.82  3.000
 JZG  N5    C21  O4    124.55  3.000
 JZG  C27   C22  C23   118.76  3.000
 JZG  C27   C22  N5    123.96  3.000
 JZG  C23   C22  N5    117.28  3.000
 JZG  H23   C23  C24   119.04  3.000
 JZG  H23   C23  C22   120.03  3.000
 JZG  C24   C23  C22   120.93  3.000
 JZG  H24   C24  C25   119.94  3.000
 JZG  H24   C24  C23   118.97  3.000
 JZG  C25   C24  C23   121.08  3.000
 JZG  C28   C25  C26   121.50  3.000
 JZG  C28   C25  C24   121.18  3.000
 JZG  C26   C25  C24   117.31  3.000
 JZG  H26   C26  C27   118.09  3.000
 JZG  H26   C26  C25   119.49  3.000
 JZG  C27   C26  C25   122.40  3.000
 JZG  H27   C27  C26   119.50  3.000
 JZG  H27   C27  C22   120.97  3.000
 JZG  C26   C27  C22   119.52  3.000
 JZG  C33   C28  C29   118.31  3.000
 JZG  C33   C28  C25   120.75  3.000
 JZG  C29   C28  C25   120.94  3.000
 JZG  H29   C29  C30   119.47  3.000
 JZG  H29   C29  C28   119.68  3.000
 JZG  C30   C29  C28   120.84  3.000
 JZG  H30   C30  C31   120.02  3.000
 JZG  H30   C30  C29   119.71  3.000
 JZG  C31   C30  C29   120.27  3.000
 JZG  H31   C31  C32   120.28  3.000
 JZG  H31   C31  C30   120.24  3.000
 JZG  C32   C31  C30   119.48  3.000
 JZG  H32   C32  C33   119.70  3.000
 JZG  H32   C32  C31   120.11  3.000
 JZG  C33   C32  C31   120.19  3.000
 JZG  H33   C33  C32   119.54  3.000
 JZG  H33   C33  C28   119.54  3.000
 JZG  C32   C33  C28   120.90  3.000
 JZG  H19A  C19  H19   107.55  3.000
 JZG  H19A  C19  C20   110.46  3.000
 JZG  H19   C19  C20   111.10  3.000
 JZG  H19A  C19  N4    107.64  3.000
 JZG  H19   C19  N4    108.86  3.000
 JZG  C20   C19  N4    111.09  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 JZG  CONST_01   C8   C9   N1   C1      0.00   0.0  0
 JZG  CONST_02   C11  C9   N1   C1    180.00   0.0  0
 JZG  CONST_03   C4   C3   C2   C1      0.00   0.0  0
 JZG  CONST_04   C4   C5   C6   C1      0.00   0.0  0
 JZG  CONST_05   C9   C8   C6   C1      0.00   0.0  0
 JZG  CONST_06   C17  C8   C6   C1    180.00   0.0  0
 JZG  CONST_07   C3   C2   C1   N1    180.00   0.0  0
 JZG  CONST_08   C5   C6   C1   N1    180.00   0.0  0
 JZG  CONST_09   C8   C6   C1   N1      0.00   0.0  0
 JZG  CONST_10   C6   C8   C9   N1      0.00   0.0  0
 JZG  CONST_11   C17  C8   C9   N1    180.00   0.0  0
 JZG  CONST_14   C9   N1   C1   C2    180.00   0.0  0
 JZG  CONST_15   C5   C6   C1   C2      0.00   0.0  0
 JZG  CONST_16   C8   C6   C1   C2    180.00   0.0  0
 JZG  CONST_17   C5   C4   C3   C2      0.00   0.0  0
 JZG  CONST_18   C18  N4   N3   N2      0.00   0.0  0
 JZG  CONST_21   N4   C18  C17  N2      0.00   0.0  0
 JZG  CONST_22   C6   C1   C2   C3      0.00   0.0  0
 JZG  CONST_23   C6   C5   C4   C3      0.00   0.0  0
 JZG  CONST_24   C8   C17  N2   N3    180.00   0.0  0
 JZG  CONST_25   C18  C17  N2   N3      0.00   0.0  0
 JZG  CONST_26   C17  C18  N4   N3      0.00   0.0  0
 JZG  CONST_27   C8   C6   C5   C4    180.00   0.0  0
 JZG  CONST_28   C17  N2   N3   N4      0.00   0.0  0
 JZG  CONST_29   C8   C17  C18  N4    180.00   0.0  0
 JZG  CONST_30   C9   C8   C6   C5    180.00   0.0  0
 JZG  CONST_31   C17  C8   C6   C5      0.00   0.0  0
 JZG  CONST_32   C9   N1   C1   C6      0.00   0.0  0
 JZG  CONST_33   C11  C9   C8   C6    180.00   0.0  0
 JZG  CONST_38   C13  C12  C11  C9    180.00   0.0  0
 JZG  CONST_39   C15  C16  C11  C9    180.00   0.0  0
 JZG  CONST_40   C17  C8   C9   C11     0.00   0.0  0
 JZG  CONST_41   C14  C13  C12  C11     0.00   0.0  0
 JZG  CONST_42   C14  C15  C16  C11     0.00   0.0  0
 JZG  CONST_43   C15  C16  C11  C12     0.00   0.0  0
 JZG  CONST_44   C15  C14  C13  C12     0.00   0.0  0
 JZG  CONST_45   C16  C11  C12  C13     0.00   0.0  0
 JZG  CONST_46   C16  C15  C14  C13     0.00   0.0  0
 JZG  CONST_47   C25  C24  C23  C22     0.00   0.0  0
 JZG  CONST_48   C25  C26  C27  C22     0.00   0.0  0
 JZG  CONST_49   C26  C27  C22  C23     0.00   0.0  0
 JZG  CONST_50   C26  C25  C24  C23     0.00   0.0  0
 JZG  CONST_51   C28  C25  C24  C23   180.00   0.0  0
 JZG  CONST_52   C27  C22  C23  C24     0.00   0.0  0
 JZG  CONST_53   C27  C26  C25  C24     0.00   0.0  0
 JZG  CONST_56   C30  C29  C28  C25   180.00   0.0  0
 JZG  CONST_57   C32  C33  C28  C25   180.00   0.0  0
 JZG  CONST_60   C28  C25  C26  C27   180.00   0.0  0
 JZG  CONST_61   C31  C30  C29  C28     0.00   0.0  0
 JZG  CONST_62   C31  C32  C33  C28     0.00   0.0  0
 JZG  CONST_63   C32  C33  C28  C29     0.00   0.0  0
 JZG  CONST_64   C32  C31  C30  C29     0.00   0.0  0
 JZG  CONST_65   C33  C28  C29  C30     0.00   0.0  0
 JZG  CONST_66   C33  C32  C31  C30     0.00   0.0  0
 JZG  CONST_67   O1   C3   C2   C1    180.00   0.0  0
 JZG  CONST_68   C5   C4   C3   O1    180.00   0.0  0
 JZG  CONST_69   C10  N1   C1   C2      0.00   0.0  0
 JZG  CONST_70   C7   C4   C3   C2    180.00   0.0  0
 JZG  CONST_71   C19  N4   N3   N2    180.00   0.0  0
 JZG  CONST_72   C24  C23  C22  N5    180.00   0.0  0
 JZG  CONST_73   C26  C27  C22  N5    180.00   0.0  0
 JZG  CONST_74   C10  N1   C1   C6    180.00   0.0  0
 JZG  CONST_75   C7   C4   C5   C6    180.00   0.0  0
 JZG  CONST_76   C10  N1   C9   C8    180.00   0.0  0
 JZG  CONST_77   C11  C9   N1   C10     0.00   0.0  0
 JZG  CONST_78   C19  N4   C18  C17   180.00   0.0  0
 JZG  CONST_79   H5   C5   C6   C1    180.00   0.0  0
 JZG  CONST_80   H2   C2   C1   N1      0.00   0.0  0
 JZG  CONST_81   H18  C18  C17  N2    180.00   0.0  0
 JZG  CONST_82   H12  C12  C11  C9      0.00   0.0  0
 JZG  CONST_83   H16  C16  C11  C9      0.00   0.0  0
 JZG  CONST_84   H13  C13  C12  C11   180.00   0.0  0
 JZG  CONST_85   H15  C15  C16  C11   180.00   0.0  0
 JZG  CONST_86   H14  C14  C13  C12   180.00   0.0  0
 JZG  CONST_87   H24  C24  C23  C22   180.00   0.0  0
 JZG  CONST_88   H26  C26  C27  C22   180.00   0.0  0
 JZG  CONST_89   H27  C27  C22  C23   180.00   0.0  0
 JZG  CONST_90   H23  C23  C24  C25   180.00   0.0  0
 JZG  CONST_91   H29  C29  C28  C25     0.00   0.0  0
 JZG  CONST_92   H33  C33  C28  C25     0.00   0.0  0
 JZG  CONST_93   H30  C30  C29  C28   180.00   0.0  0
 JZG  CONST_94   H32  C32  C33  C28   180.00   0.0  0
 JZG  CONST_95   H31  C31  C30  C29   180.00   0.0  0
 JZG  CONST_96   C23  C22  N5   C21   180.00   0.0  0
 JZG  CONST_97   C27  C22  N5   C21     0.00   0.0  0
 JZG  CONST_98   HN5  N5   C22  C23     0.00   0.0  0
 JZG  CONST_99   C22  N5   C21  O4      0.00   0.0  0
 JZG  CONST_100  C22  N5   C21  C20   180.00   0.0  0
 JZG  Var_01     C3   C4   C7   O2     -0.48  30.0  3
 JZG  Var_02     C20  C19  N4   N3    -59.68  30.0  2
 JZG  Var_03     H10  C10  N1   C1     41.33  30.0  2
 JZG  Var_04     C21  C20  C19  N4   -175.75  30.0  3
 JZG  Var_05     C19  C20  C21  O4     18.71  30.0  1

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 JZG  plan-1  N2   0.020
 JZG  plan-1  N3   0.020
 JZG  plan-1  N4   0.020
 JZG  plan-1  C8   0.020
 JZG  plan-1  C17  0.020
 JZG  plan-1  C18  0.020
 JZG  plan-1  H18  0.020
 JZG  plan-1  C19  0.020
 JZG  plan-2  C9   0.020
 JZG  plan-2  C11  0.020
 JZG  plan-2  C12  0.020
 JZG  plan-2  C13  0.020
 JZG  plan-2  C14  0.020
 JZG  plan-2  C15  0.020
 JZG  plan-2  C16  0.020
 JZG  plan-2  H12  0.020
 JZG  plan-2  H13  0.020
 JZG  plan-2  H14  0.020
 JZG  plan-2  H15  0.020
 JZG  plan-2  H16  0.020
 JZG  plan-3  N5   0.020
 JZG  plan-3  C22  0.020
 JZG  plan-3  C23  0.020
 JZG  plan-3  C24  0.020
 JZG  plan-3  C25  0.020
 JZG  plan-3  C26  0.020
 JZG  plan-3  C27  0.020
 JZG  plan-3  C28  0.020
 JZG  plan-3  H23  0.020
 JZG  plan-3  H24  0.020
 JZG  plan-3  H26  0.020
 JZG  plan-3  H27  0.020
 JZG  plan-4  C25  0.020
 JZG  plan-4  C28  0.020
 JZG  plan-4  C29  0.020
 JZG  plan-4  C30  0.020
 JZG  plan-4  C31  0.020
 JZG  plan-4  C32  0.020
 JZG  plan-4  C33  0.020
 JZG  plan-4  H29  0.020
 JZG  plan-4  H30  0.020
 JZG  plan-4  H31  0.020
 JZG  plan-4  H32  0.020
 JZG  plan-4  H33  0.020
 JZG  plan-5  C1   0.020
 JZG  plan-5  N1   0.020
 JZG  plan-5  O1   0.020
 JZG  plan-5  C2   0.020
 JZG  plan-5  C3   0.020
 JZG  plan-5  C4   0.020
 JZG  plan-5  C5   0.020
 JZG  plan-5  C6   0.020
 JZG  plan-5  C7   0.020
 JZG  plan-5  C8   0.020
 JZG  plan-5  C9   0.020
 JZG  plan-5  C10  0.020
 JZG  plan-5  C11  0.020
 JZG  plan-5  C17  0.020
 JZG  plan-5  H2   0.020
 JZG  plan-5  H5   0.020
 JZG  plan-6  O4   0.020
 JZG  plan-6  N5   0.020
 JZG  plan-6  C20  0.020
 JZG  plan-6  C21  0.020
 JZG  plan-6  C22  0.020
 JZG  plan-6  HN5  0.020
 JZG  plan-7  C4   0.020
 JZG  plan-7  C7   0.020
 JZG  plan-7  O2   0.020
 JZG  plan-7  O3   0.020

